CID 14154296

27605-74-9

Structural Information

Molecular Formula
C7H3ClN2O4S
SMILES
C1=CC2=C(C=C1[N+](=O)[O-])S(=O)(=O)N=C2Cl
InChI
InChI=1S/C7H3ClN2O4S/c8-7-5-2-1-4(10(11)12)3-6(5)15(13,14)9-7/h1-3H
InChIKey
VGYXWJYREWOTFV-UHFFFAOYSA-N
Compound name
3-chloro-6-nitro-1,2-benzothiazole 1,1-dioxide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

11
Patents

245.95021 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 246.957486 142.7
[M+Na]+ 268.939428 154.7
[M-H]- 244.942934 147.4
[M+NH4]+ 263.984033 164.3
[M+K]+ 284.913368 146.7
[M+H-H2O]+ 228.947470 143.6
[M+HCOO]- 290.948411 159.1
[M+CH3COO]- 304.964061 179.5
[M+Na-2H]- 266.924876 150.4
[M]+ 245.94966142 147.3
[M]- 245.95075858 147.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe